Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
6101-15-1 / trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium;dichloride;dihydrate
Basic Information
CAS
6101-15-1
Multi CAS
Yes
Molecular Formula
C14H34CL2N2O6
Molecular Weight
397.300000
Exact Mass
396.179392
InChI
InChI=1S/C14H30N2O4.2ClH.2H2O/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;;;/h7-12H2,1-6H3;2*1H;2*1H2/q+2;;;;/p-2
InChIKey
FFSBEIRFVXGRPR-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.86
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
2
Molar refractivity
84.18
TPSA
115.6
LogP / Solubility
WLOGP
-7.38
MLOGP
-6.47
XLogP3
-7.38
Consensus LogP
-7.08
Log S (ESOL)
2.94
Class (ESOL)
Highly soluble
Log S (Ali)
2.51
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.8
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-10.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
